List of Research Output | FY 2009

Papers, peer-reviewed conference proceedings etc.

【Computer Science Research and Development Office】

＜Peer-reviewed conference proceedings＞

G.Kim, Y.Suzuki and N.Teshima “Network computing infrastructure to share tools and data in GNEP” Proceedings of 17th International Conference on Nuclear Engineering (ICONE-17) (CD-ROM), PP.8
G.Kim, Y.Suzuki, N.Teshima, A.Nishida, T.Yamada, F.Araya, H.Takemiya, N.Nakajima and M.Kondo “Script Generator API of AEGIS for Full-Scale 3D Vibration Simulator for an Entire Nuclear Power Plan” Proceedings of 1st International Conference on Parallel, Distributed and Grid Computing for Engineering (PARENG2009) (CD-ROM), PP.12
T.Yamada “Parallel distributed seismic analysis of an assembled nuclear power plant” Parallel, Distributed and Grid Computing for Engineering, PP.439-454
A.Nishida “Wave propagation analysis of piping structures” Proceedings of 17th International Conference on Nuclear Engineering (ICONE-17) (CD-ROM), PP.7
N.Kushida “High speed eigenvalue solver on the Cell cluster system for controlling nuclear fusion plasma” Proceedings of 18th Euromicro International Conference on Parallel, Distributed and Network-Based Computing (PDP2010), PP.482-488

【Simulation Technology Research and Development Office】

＜Research papers＞

N.Ishida, Y.Ota and Y.Yamamoto “Generation and application of multi-path cat states of light” New Journal of Physics (Internet), Vol.11, PP.033007_1-033007_15
M.Okumura, et al. “Magnetic localization in the spin-polarized one-dimensional Anderson-Hubbard model” Physical Review B, Vol.79, No.18 PP.184417_1-184417_5
J.Ribas-Arino, M.Shiga and D.Marx “Understanding covalent mechanochemistry” Angewante Chemie International Edition, Vol.48, No.23 PP.4190-4193
A.Kaczmarek, M.Shiga, D.Marx “Quantum effects on vibrational and electronic spectra of hydrazine studied by "on-the-fly" ab initio ring polymer molecular dynamics” Journal of Physical Chemistry A, Vol.113, No.10 PP.1985-1994
A.Kakizaki, et al. (M.Shiga) “Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H₂SO₄. (H₂O)_n (n=1−6) on semiempirical PM6 potential surfaces” Journal of Molecular Structure (THEOCHEM), Vol.901, No.1-3 PP.1-8
T.Takayanagi, et al. (M.Shiga) “Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl (H₂O)₄ on a semiempirical potential energy surface” Chemical Physics, Vol.358, No.3 PP.196-202
A.Witt, et al. (M.Shiga) “On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy” Journal of Chemical Physics, Vol.130, No.19 PP.194510_1-194510_15
Y.Ota, et al. “Theory of heterotic superconductor-insulator-superconductor Josephson junctions between single- and multiple-gap superconductors” Physical Review Letters, Vol.102, No.23 PP.237003_1-237003_4
M.Okumura, et al. “Polarization plateau in an atomic Fermi gas loaded on a three-leg triangular optical lattice” Physical Review A, Vol.79, No.6 PP.061602_1-061602_4
A.Ramasubramaniam, M.Itakura and E.A.Carter “Interatomic potentials for hydrogen in α-iron based on density functional theory” Physical Review B, Vol.79, No.17 PP.174101_1-174101_13
S.Yamada, M.Okumura and M.Machida “Direct extension of density-matrix renormalization group to two-dimensional quantum lattice systems; Studies of parallel algorithm, accuracy, and performance” Journal of the Physical Society of Japan, Vol.78, No.9 PP.094004_1-094004_5
Takao Morinari, Hiroki Nakamura, Masahiko Machida and Takami Tohyama “Effect of Fermi surface topology on inter-layer magnetoresistance in layered multiband systems; Application to LaFeAsO{1−x}Fx” Journal of the Physical Society of Japan, Vol.78, No.11 PP.114702_1-114702_7
Y.Ota, M.Machida and T.Koyama “Intergrain Josephson currents in multigap superconductors; Microscopic origin of low intergrain critical current and its recovery potential in iron-pnictide materials” Journal of the Physical Society of Japan, Vol.78, No.10 PP.103701_1-103701_4
Hiroki Nakamura and Masahiko Machida “First-principles calculations of the effect of pressure on the iron-based superconductor LaFeAsO” Physical Review B, Vol.80, No.16, PP.165111_1-165111_5
A.Nakayama, T.Taketsugu and M.Shiga “Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surface” Chemistry Letters, Vol.38, No.10 PP.976-977
J.Ribas-Arino, M.Shiga and D.Marx “Unravelling the mechanism of force-induced ring-opening of benzocyclobutenes” Chemistry; A European Journal, Vol.15, No.48 PP.13331-13335
T.Takayanagi, et al. (M.Shiga) “Path-integral molecular dynamics simulations for water anion clusters (H₂O)₅^- and (D₂O)₅^- ” Chemical Physics Letters, Vol.482, No.4-6 PP.195-200
T.Yoshikawa, et al. (M.Shiga) “Path-integral molecular dynamics simulations of glycine-(H₂O)_n(n=1−7) clusters on semi-empirical PM6potential energy surfaces” Chemical Physics, Vol.365, No.1-2 PP.60-68
H.Nakamura and M.Machida “Highly two-dimensional electronic structure and strong fermi-surface nesting of the iron-based superconductor Sr₂ScFePO₃; A First-principles study” Journal of the Physical Society of Japan, Vol.79, No.1, PP.013705_1-013705_4
H.Nakamura “First-principles study for the anisotropy of iron-based superconductors toward power and device applications” Journal of the Physical Society of Japan, Vol.78, No.12, PP.123712_1-123712_4
Y.Ota, et al. “Theory of vortex structure in Josephson junctions with multiple tunneling channels; Vortex enlargement as a probe of ±s-wave superconductivity” Physical Review B, Vol.81, No.1, PP.014502_1-014502_5
K.Ebihara, et al. “A Numerical study on the validity of the local equilibrium hypothesis in modeling hydrogen thermal desorption spectra” ISIJ International, Vol.49, No.12, PP.1907-1913
G.P.Poornam, et al. (A.Matsumoto and H.Ishida) “A Method for the analysis of domain movements in large biomolecular complexes” Proteins: Structure, Function, and Genetics, Vol.76, No.1 PP.201-212
A.Matsumoto and H.Ishida “Global conformational changes of ribosome observed by normal mode fitting for 3D cryo-EM structures” Structure, Vol.17, No.12 PP.1605-1613

＜Peer-reviewed conference proceedings＞

M.Okumura, et al. “Exact diagonalization studies on two-band minimal model for iron-based superconductors” Physica C, Vol.469, No.15-20 PP.932-935
H.Nakamura, et al. “First-principle electronic structure calculations for magnetic moment in iron-based superconductors; An LSDA + negative U study” Physica C, Vol.469, No.15-20 PP.908-911
H.Nakamura, et al. “First-principle calculation for the phonon structure on iron-based superconductors” Physica C, Vol.469, No.15-20 PP.1024-1026
N.Nakai, N.Hayashi and M.Machida “Simulation study for the orientation of the driven vortex lattice in an amorphous superconductor” Physica C, Vol.469, No.15-20 PP.1106-1109
N.Nakai, N.Hayashi and M.Machida “Ginzburg-Landau simulation for a vortex around a columnar defect in a superconducting film” Journal of Physics and Chemistry of Solids, Vol.69, No.12 PP.3301-3303
N.Nakai, N.Hayashi and M.Machida “Simulation studies for the vortex depinning dynamics around a columnar defect in superconductors” Physica C, Vol.468, No.15-20 PP.1270-1273
K.Ebihara, et al. “Rate theory modeling of irradiation-induced phosphorus segregation in FCC nickel using first principles calculations” Materials Research Society Symposium Proceedings, Vol.1125, PP.133-138
K.Ebihara, et al. “Numerical simulation of irradiation-induced grain-boundary phosphorous segregation in reactor pressure vessel steels using rate theory model with first-principles calculations” Proceedings of 2009 ASME Pressure Vessels and Piping Division Conference (PVP2009) (CD-ROM), PP.8

Talks at international and Japanese conferences

【Computer Science Research and Development Office】

Guehee Kim, et al. “Development of APIs for desktop supercomputing” 9th Teraflop Workshop
Takayuki Tatekawa, et al. “Development of simple orchestration application framework and its application to burning plasma simulation” 11th Teraflop Workshop
Guehee Kim, et al. “3D virtual plant vibration simulator on simple orchestration application framework” 11th Teraflop Workshop
Hiroko N.Miyamura, et al. “Visualization system for the evaluation of numerical simulation results” International Conference for High Performance Computing, Networking, Storage and Analysis (SC09)
Hiroko N.Miyamura, et al. “Visualization system for the evaluation of numerical simulation results” Mini-Symposium in SC09
Takayuki Tatekawa, et al. “Simple orchestration application framework on AEGIS” Mini-Symposium in SC09
Yoshio Suzuki “Interoperation between grid infrastructures "AEGIS" and "DIET" for an international sparse linear algebra expert system” Mini-Symposium in SC09
Hiroshi Takemiya “Supercomputers in Japan Atomic Energy Agency” Mini-Symposium in SC09
Chiaki Kino “Design of scientific concept vocabulary for annotation method of visualization system” Proceedings of Asia Simulation Conference 2009 (JSST2009) (CD-ROM)
T.Yamada “Recent advances in seismic simulation of nuclear power plant in its entirety” Workshop on Seismic Simulations in Nuclear Science and Engineering
T.Yamada and T.Nagashima “A Simple and efficient hybrid numerical quadrature scheme for structured extended FEM” 10th US National Congress on Computational Mechanics (USNCCM-10)
N.Kushida “Eigenvalue solution on the heterogeneous multi-core(Cell processor) for International Thermo-nuclear Experimental Reactor (ITER) monitoring system” Mini-Symposium in SC'09
Tadashi Watanabe “Accurate measurement of surface tension using a levitated liquid droplet” Proceedings of 6th International Conference on Electromagnetic Processing of Materials (EPM2009) PP.403-406

【Simulation Technology Research and Development Office】

Y.Ota, et al. “Theory of Josephson junctions between single- and two-gap superconductors; Identification of ±s-wave symetry via basic Josephson effects” International Workshop on the Search for New Superconductors; Frontier and Future
H.Nakamura, et al. “Crystalline and magnetic structures of iron-based superconductors; A First-principle study” International Workshop on the Search for New Superconductors; Frontier and Future
M.Shiga “Ab initio path integral simulations; Nuclear quantum effect” 13th International Congress of Quantum Chemistry (ICQC-13)
R.Igarashi, et al. “Partial order of frustrated Potts model” International Conference on Magnetism2009 (ICM2009)
M.Shiga “Ab initio path integral simulations; Nuclear quantum effect” 7th International Conference of Computational Methods in Sciences and Engineering 2009 (ICCMSE2009)
Y.Ota, et al. “Leggett's modes in multi-band superconductors” New Developments in Theory of Superconductivity
S.Yamada, M.Okumura and M.Machida “Parallelization of dynamical DMRG for n-leg Hubbard model” Supercomputing in Solid State Physics 2009
H.Nakamura, et al. “Crystalline and electronic structures of iron-based superconductors; A First-principle study” New Developments in Theory of Superconductivity
M.Okumura, et al. “Non-equilibrium dynamics of spin-imbalanced fermions in optical lattice” New Developments in Theory of Superconductivity
Y.Ota, et al. “Peculiar Josephson vortex structure for ±s-wave in Josephson junctions with multiple tunneling channels” New directions of superconducting nanostructures 2009 (NDSN2009)
N.Nakai, et al. “Direct numerical simulations for the time-dependent Ginzburg-Landau equation in the vortex-flow stage of a two-gap superconductor” Nanoscience and Engineering in Superconductivity
N.Nakai, et al. “Temperature dependence of specific heat and nuclear magnetic relaxation rate for multi-gap superconductors” New Developments in Theory of Superconductivity
M.Machida and Y.Ota “Theory of Josephson vortices and collective modes in multi-bands superconductors” 12th International Workshop on Vortex Matter in Superconductors
Y.Ota, et al. “Holonomic quantum computing in a dimer-chain model via Ising-type interaction” 2nd International Workshop on Dynamics and Manipulation of Quantum Systems 2009
M.Itakura, et al. “Multiscale simulation of hydrogen segregation and decohesion” Materials Research Society 2009 Fall Meeting
S.Yamada, et al. “Next-generation quantum many-body simulation project toward petaflops computing; Density matrix renormalization group method on massively parallel computer” Mini-Symposium in SC'09
T.Kadoyoshi, et al. “Hydrogen embrittlement of a grain boundary in alpha-iron; A Molecular dynamics study” 14th International Conference on Fusion Reactor Materials (ICFRM-14)
T.Kadoyoshi, et al. “A Molecular dynamics study on hydrogen embrittlement of a grain boundary in alpha-iron” Materials Research Society 2009 Fall Meeting
T.Suzudo, H.Kaburaki, M.Itakura “Computational study of recovery process in UO₂/CeO₂” 5th International Workshop of New Crossover Project
M.Yamaguchi “First-principles study on the decohesion of iron (Fe) grain boundary by solute (B, C, P, S) segregation” International Symposium on Stress Corrosion Cracking in Stractural Materials at Ambient Temperatures
M.Yamaguchi, et al. “First-principles study on the decohesion of grain boundaries in metals by hydrogen trapping” International Symposium on Stress Corrosion Cracking in Stractural Materials at Ambient Temperatures
M.Yamaguchi, et al. “First-principles calculations of the formation and migration energies of defect-phosphorous complexes in bcc Fe and fcc Ni” 15th Meeting of the International Group on Radiation Damage Mechanisms in Pressure Vessel Steels (IGRDM-15)
Y.Ota, et al. “Theory of ac Josephson effects in multiple tunneling junctions; A Probe of ±s-wave in iron-based superconductors” American Physical Society 2010 March Meeting
Y.Ota, et al. “Leggett's collective modes in multi-band superconductors; Multiple dynamical classes” American Physical Society 2010 March Meeting
Motoyuki Shiga “Ab initio path integral simulations” 69th Okazaki Conference on "New Frontier in Quantum Chemical Dynamics"
R.Igarashi, et al. “Ground state phase diagram of the asymetric spin tube up to 6 legs” American Physical Society 2010 March Meeting
H.Nakamura, et al. “Electronic structure of iron-based superconductors with thick perovskite-blocking layers” American Physical Society 2010 March Meeting
H.Ota, et al. “Propagation and reflection properties of external electromagnetic waves in Josephson Junctions” 1st JST-DFG Workshop on Terahertz Superconductor Electronics
A.Matsumoto “STRUCTURAL ANALYSIS OF BOUND MOLECULES TO RIBOSOME BY EM-FITTING” Biophysical Society 54th Annual Meeting
H.Ishida “Analysis of dynamic properties of DNA repair protein MutS and DNA complexes using molecular dynamics simulations” Biophysical Society 54th Annual Meeting

Research reports, technical reports and periodical articles

Tomonori Yamada and Fumimasa Araya “Construction of vibration table in an extended world for safety assessment of nuclear power plants” High Performance Computing on Vector Systems 2009, PP.223-232